Summary

IMPPAT Phytochemical identifier: IMPHY003199

Phytochemical name: (1R,2R,9R,10S)-10-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

Synonymous chemical names:
angustifoline

External chemical identifiers:
CID:3080564

---

Chemical structure information

SMILES:
C=CC[C@@H]1NC[C@H]2C[C@@H]1CN1[C@@H]2CCCC1=O

InChI:
InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10-,11-,12+,13-/m1/s1

InChIKey:
VTIPIBIDDZPDAV-FVCCEPFGSA-N

DeepSMILES:
C=CC[C@@H]NC[C@H]C[C@@H]6CN[C@@H]6CCCC6=O

Functional groups:
C=CC, CC(=O)N(C)C, CNC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3CNCC(C3)CN12

Scaffold Graph/Node level:
OC1CCCC2C3CNCC(C3)CN12

Scaffold Graph level:
CC1CCCC2C3CCCC(C3)CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

ClassyFire Subclass: Quinolizidinones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.539

---

Chemical structure download